CID 565178

2-(chloromethyl)-5-methoxy-4h-pyran-4-one

Structural Information

Molecular Formula
C7H7ClO3
SMILES
COC1=COC(=CC1=O)CCl
InChI
InChI=1S/C7H7ClO3/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4H,3H2,1H3
InChIKey
ZZYXUGFBXVXINX-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-methoxypyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

174.00838 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.015656 127.7
[M+Na]+ 196.997598 138.9
[M-H]- 173.001104 132.9
[M+NH4]+ 192.042203 148.2
[M+K]+ 212.971538 137.5
[M+H-H2O]+ 157.005640 123.5
[M+HCOO]- 219.006581 148.4
[M+CH3COO]- 233.022231 176.6
[M+Na-2H]- 194.983046 136.3
[M]+ 174.00783142 133.9
[M]- 174.00892858 133.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe